CID 2781329

5231-89-0

Structural Information

Molecular Formula

C₄H₄N₂O₂

SMILES

C1(=C(C(=O)C1=O)N)N

InChI

InChI=1S/C4H4N2O2/c5-1-2(6)4(8)3(1)7/h5-6H2

InChIKey

WUACDRFRFTWMHE-UHFFFAOYSA-N

Compound name

3,4-diaminocyclobut-3-ene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 957
Patents: 112.027275 Da
Monoisotopic Mass: -1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	113.034551	118.2
[M+Na]+	135.016493	127.4
[M-H]-	111.019999	122.3
[M+NH4]+	130.061098	133.8
[M+K]+	150.990433	129.3
[M+H-H2O]+	95.024535	107.5
[M+HCOO]-	157.025476	144.8
[M+CH3COO]-	171.041126	176.2
[M+Na-2H]-	133.001941	123.5
[M]+	112.02672642	126.0
[M]-	112.02782358	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe